tert-Butyl (3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate

Introduction

CAS No. :	1256256-45-7	MDL No. :	MFCD18383441
Formula :	C17H25BFNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FALNYBWTRBHWID-UHFFFAOYSA-N
M.W :	337.19	Pubchem ID :	59578631
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.59
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.12
TPSA :	56.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0311 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.45
Solubility :	0.012 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00215 mg/ml ; 0.00000637 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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